[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C53H60N3O4+ — CID 154008345

IUPAC[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOC(=O)CCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCC(=O)OC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C53H60N3O4/c1-37-23-29-45-43(35-37)52(3,4)47(54(45)33-15-21-49(57)59-7)31-27-39-25-26-40(51(39)56(41-17-11-9-12-18-41)42-19-13-10-14-20-42)28-32-48-53(5,6)44-36-38(2)24-30-46(44)55(48)34-16-22-50(58)60-8/h9-14,17-20,23-24,27-32,35-36H,15-16,21-22,25-26,33-34H2,1-8H3/q+1
InChIKeyMMKYQICZPNCGIU-UHFFFAOYSA-N
MW803.08 g/mol
LogP11.50
Rot. Bonds12

About [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 154008345) has the molecular formula C53H60N3O4+ and a molecular weight of 803.08 g/mol. Its IUPAC name is [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID154008345
Molecular FormulaC53H60N3O4+
Molecular Weight803.08 g/mol
Exact Mass802.46
IUPAC Name[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOC(=O)CCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCC(=O)OC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C53H60N3O4/c1-37-23-29-45-43(35-37)52(3,4)47(54(45)33-15-21-49(57)59-7)31-27-39-25-26-40(51(39)56(41-17-11-9-12-18-41)42-19-13-10-14-20-42)28-32-48-53(5,6)44-36-38(2)24-30-46(44)55(48)34-16-22-50(58)60-8/h9-14,17-20,23-24,27-32,35-36H,15-16,21-22,25-26,33-34H2,1-8H3/q+1
InChIKeyMMKYQICZPNCGIU-UHFFFAOYSA-N
XLogP11.50
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
4-[2-[2-[3-[2-[1-[4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 76688098
[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 152774344
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123769946
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123616462

Frequently Asked Questions

What is the IUPAC name of [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 154008345) is [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is COC(=O)CCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCC(=O)OC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is MMKYQICZPNCGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N3O4/c1-37-23-29-45-43(35-37)52(3,4)47(54(45)33-15-21-49(57)59-7)31-27-39-25-26-40(51(39)56(41-17-11-9-12-18-41)42-19-13-10-14-20-42)28-32-48-53(5,6)44-36-38(2)24-30-46(44)55(48)34-16-22-50(58)60-8/h9-14,17-20,23-24,27-32,35-36H,15-16,21-22,25-26,33-34H2,1-8H3/q+1.
What are the key properties of [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 803.08 g/mol, XLogP of 11.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 154008345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).